Mrv0541 02241210522D          

 22 22  0  0  0  0            999 V2000
    5.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023485

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC(O)CC(=O)CCC1=CC=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O4/c1-4-5-6-7-15(19)13-16(20)10-8-14-9-11-17(21-2)18(12-14)22-3/h9,11-12,15,19H,4-8,10,13H2,1-3H3

> <INCHI_KEY>
CTGAPJBPSCUFRO-UHFFFAOYSA-N

> <FORMULA>
C18H28O4

> <MOLECULAR_WEIGHT>
308.4125

> <EXACT_MASS>
308.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.62002747632147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dimethoxyphenyl)-5-hydroxydecan-3-one

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.7624138666666678

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.141830143080327

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.081594883607053

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7614721709918255

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
87.59150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dimethoxyphenyl)-5-hydroxydecan-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methylgingerol

$$$$